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PUBCHEM-ZINC00556589

 MMsINC code: MMs02702140
Type: Neutral
Formula: C14H14N4O2S
SMILES:   S(CC)c1nnc(n1NC(=O)c1oc2c(c1)cccc2)C
InChI:   InChI=1/C14H14N4O2S/c1-3-21-14-16-15-9(2)18(14)17-13(19)12-8-10-6-4-5-7-11(10)20-12/h4-8H,3H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=32.8968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.358 g/mol  logS: -5.47067  SlogP: 2.82862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767739  Sterimol/B1: 1.969  Sterimol/B2: 3.97166  Sterimol/B3: 4.07351
  Sterimol/B4: 9.37921  Sterimol/L: 15.6852 
 
 Surface and Volume Properties
  Accessible surface: 552.724  Positive charged surface: 311.565  Negative charged surface: 234.793  Volume: 274.5
  Hydrophobic surface: 406.118  Hydrophilic surface: 146.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.